2-[(2-methylcyclopentyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid

C14H20N2O2S — CID 113395786

IUPAC2-[(2-methylcyclopentyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
SMILESCC1CCCC1Nc1nc2c(s1)CCCC2C(=O)O
InChIInChI=1S/C14H20N2O2S/c1-8-4-2-6-10(8)15-14-16-12-9(13(17)18)5-3-7-11(12)19-14/h8-10H,2-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyOQQWDSUOGXQKKE-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.25
Rot. Bonds3

About 2-[(2-methylcyclopentyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid

2-[(2-methylcyclopentyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid (PubChem CID 113395786) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 2-[(2-methylcyclopentyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methylcyclopentyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
PubChem CID113395786
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name2-[(2-methylcyclopentyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
SMILESCC1CCCC1Nc1nc2c(s1)CCCC2C(=O)O
InChIInChI=1S/C14H20N2O2S/c1-8-4-2-6-10(8)15-14-16-12-9(13(17)18)5-3-7-11(12)19-14/h8-10H,2-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyOQQWDSUOGXQKKE-UHFFFAOYSA-N
XLogP3.25
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 96621503
2-[(2-cyclohexylacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 59681868
2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid;hydrochloride
CID 119041795
2-ethenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 82672852
2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxylic acid
CID 84679162
2-(1H-imidazol-5-ylmethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 113395811
2-[(3-methoxyoxolan-3-yl)methylamino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 104766962
2-(2,2-dimethylpyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 113395780
(4R)-2-benzamido-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid
CID 42281824
2-[(1-ethoxy-1-oxopropan-2-yl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid
CID 113395742
2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid
CID 113395760
2-[2-(dimethylsulfamoyl)ethylamino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid
CID 106343051

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylcyclopentyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
The IUPAC name of 2-[(2-methylcyclopentyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid (CID 113395786) is 2-[(2-methylcyclopentyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2-methylcyclopentyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
The canonical SMILES for 2-[(2-methylcyclopentyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid is CC1CCCC1Nc1nc2c(s1)CCCC2C(=O)O.
What is the InChIKey of 2-[(2-methylcyclopentyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
The InChIKey is OQQWDSUOGXQKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-8-4-2-6-10(8)15-14-16-12-9(13(17)18)5-3-7-11(12)19-14/h8-10H,2-7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(2-methylcyclopentyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
2-[(2-methylcyclopentyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid has a molecular weight of 280.39 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylcyclopentyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid is sourced from PubChem (CID 113395786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).